REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2az5_1_D DATA FIRST_RESID 10 DATA SEQUENCE DKPVAHVVAN PQAEGQLQWL NRRANALLAN GVELRDNQLV VPSEGLYLIY DATA SEQUENCE SQVLFKGQGc PSTHVLLTHT ISRIAVSYQT KVNLLSAIKS PcQRXXXXXX DATA SEQUENCE XAKPWYEPIY LGGVFQLEKG DRLSAEINRP DYLDFAESGQ VYFGIIAL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 10 D HA 0.000 nan 4.640 nan 0.000 0.175 10 D C 0.000 176.298 176.300 -0.004 0.000 2.045 10 D CA 0.000 53.998 54.000 -0.004 0.000 0.868 10 D CB 0.000 40.800 40.800 0.000 0.000 0.688 11 K N 1.531 121.924 120.400 -0.012 0.000 2.416 11 K HA 0.382 4.702 4.320 0.000 0.000 0.283 11 K C -2.604 174.000 176.600 0.007 0.000 1.037 11 K CA -1.666 54.608 56.287 -0.022 0.000 0.995 11 K CB 1.078 33.554 32.500 -0.042 0.000 0.938 11 K HN 0.288 nan 8.250 nan 0.000 0.475 12 P HA 0.042 nan 4.420 nan 0.000 0.265 12 P C -0.677 176.688 177.300 0.108 0.000 1.193 12 P CA -0.026 63.131 63.100 0.095 0.000 0.765 12 P CB 0.624 32.448 31.700 0.206 0.000 0.823 13 V N 2.118 122.082 119.914 0.084 0.000 3.048 13 V HA 0.793 4.914 4.120 0.000 0.000 0.303 13 V C -0.653 175.465 176.094 0.039 0.000 1.214 13 V CA -0.618 61.730 62.300 0.079 0.000 0.984 13 V CB 2.320 34.181 31.823 0.063 0.000 1.054 13 V HN 0.687 nan 8.190 nan 0.000 0.430 14 A N 2.243 125.072 122.820 0.015 0.000 2.594 14 A HA 0.904 5.225 4.320 0.000 0.000 0.295 14 A C -1.609 175.965 177.584 -0.017 0.000 1.071 14 A CA -0.486 51.522 52.037 -0.048 0.000 0.685 14 A CB 1.923 20.811 19.000 -0.187 0.000 1.285 14 A HN 1.286 nan 8.150 nan 0.000 0.405 15 H N -0.090 118.917 119.070 -0.104 0.000 3.277 15 H HA 0.536 5.092 4.556 0.000 0.000 0.329 15 H C -1.132 174.175 175.328 -0.035 0.000 1.034 15 H CA -0.225 55.784 56.048 -0.065 0.000 1.530 15 H CB 1.342 31.137 29.762 0.055 0.000 1.837 15 H HN 1.017 nan 8.280 nan 0.000 0.493 16 V N 2.978 122.723 119.914 -0.281 0.000 2.919 16 V HA 0.892 5.012 4.120 0.000 0.000 0.316 16 V C -0.377 175.814 176.094 0.162 0.000 1.077 16 V CA -0.478 61.806 62.300 -0.027 0.000 0.977 16 V CB 1.516 33.321 31.823 -0.030 0.000 1.039 16 V HN 0.623 nan 8.190 nan 0.000 0.441 17 V N -0.629 119.533 119.914 0.414 0.000 3.040 17 V HA 1.018 5.138 4.120 0.000 0.000 0.312 17 V C 0.282 176.628 176.094 0.419 0.000 1.115 17 V CA -0.442 62.140 62.300 0.471 0.000 0.998 17 V CB 1.286 33.285 31.823 0.293 0.000 1.042 17 V HN 1.859 nan 8.190 nan 0.000 0.433 18 A N 2.160 125.101 122.820 0.202 0.000 2.386 18 A HA 0.509 4.830 4.320 0.000 0.000 0.248 18 A C 0.293 177.778 177.584 -0.164 0.000 1.082 18 A CA -0.158 51.791 52.037 -0.146 0.000 0.789 18 A CB 0.003 18.919 19.000 -0.140 0.000 1.025 18 A HN 1.089 nan 8.150 nan 0.000 0.490 19 N N 2.038 120.570 118.700 -0.280 0.000 2.406 19 N HA 0.244 4.984 4.740 0.000 0.000 0.251 19 N C -1.835 173.233 175.510 -0.738 0.000 1.069 19 N CA -2.233 50.615 53.050 -0.337 0.000 0.947 19 N CB 1.101 39.454 38.487 -0.224 0.000 1.111 19 N HN 0.273 nan 8.380 nan 0.000 0.497 20 P HA -0.036 nan 4.420 nan 0.000 0.242 20 P C 0.185 177.030 177.300 -0.758 0.000 1.197 20 P CA 0.837 63.102 63.100 -1.393 0.000 0.765 20 P CB 0.565 31.904 31.700 -0.602 0.000 0.936 21 Q N -0.786 118.750 119.800 -0.441 0.000 2.282 21 Q HA 0.243 4.583 4.340 0.000 0.000 0.206 21 Q C 0.833 176.743 176.000 -0.150 0.000 0.878 21 Q CA 0.014 55.691 55.803 -0.210 0.000 0.944 21 Q CB 0.464 29.121 28.738 -0.136 0.000 1.100 21 Q HN 0.148 nan 8.270 nan 0.000 0.509 22 A N 1.586 124.285 122.820 -0.203 0.000 2.621 22 A HA 0.492 4.812 4.320 0.000 0.000 0.329 22 A C 0.217 177.823 177.584 0.035 0.000 1.458 22 A CA -0.133 51.852 52.037 -0.087 0.000 1.052 22 A CB -0.455 18.479 19.000 -0.111 0.000 1.142 22 A HN 0.210 nan 8.150 nan 0.000 0.523 23 E N 0.646 120.881 120.200 0.059 0.000 2.338 23 E HA 0.460 4.811 4.350 0.000 0.000 0.272 23 E C 1.236 177.859 176.600 0.038 0.000 1.029 23 E CA -0.071 56.388 56.400 0.098 0.000 0.872 23 E CB 0.412 30.148 29.700 0.059 0.000 1.015 23 E HN 2.320 nan 8.360 nan 0.000 0.417 24 G N 1.373 110.185 108.800 0.020 0.000 2.155 24 G HA2 -0.252 3.708 3.960 0.000 0.000 0.257 24 G HA3 -0.252 3.708 3.960 0.000 0.000 0.257 24 G C 0.286 175.177 174.900 -0.015 0.000 0.983 24 G CA 0.829 45.920 45.100 -0.016 0.000 0.676 24 G HN 0.834 nan 8.290 nan 0.000 0.528 25 Q N -1.407 118.391 119.800 -0.003 0.000 2.421 25 Q HA 0.685 5.025 4.340 0.000 0.000 0.280 25 Q C -1.021 174.941 176.000 -0.064 0.000 1.085 25 Q CA -1.168 54.613 55.803 -0.037 0.000 0.807 25 Q CB 2.372 31.083 28.738 -0.046 0.000 1.405 25 Q HN 0.299 nan 8.270 nan 0.000 0.419 26 L N 2.125 123.255 121.223 -0.154 0.000 2.321 26 L HA 0.298 4.638 4.340 0.000 0.000 0.272 26 L C -0.998 175.569 176.870 -0.505 0.000 1.050 26 L CA 0.267 54.899 54.840 -0.347 0.000 0.893 26 L CB 0.869 42.697 42.059 -0.385 0.000 1.272 26 L HN 0.588 nan 8.230 nan 0.000 0.435 27 Q N 3.688 123.227 119.800 -0.436 0.000 2.307 27 Q HA 0.328 4.668 4.340 0.000 0.000 0.262 27 Q C -1.536 174.240 176.000 -0.373 0.000 0.961 27 Q CA -0.594 55.012 55.803 -0.330 0.000 0.882 27 Q CB 0.934 29.580 28.738 -0.154 0.000 1.264 27 Q HN 0.670 nan 8.270 nan 0.000 0.446 28 W N 4.120 125.445 121.300 0.041 0.000 2.381 28 W HA 0.515 5.175 4.660 0.000 0.000 0.329 28 W C -0.559 175.976 176.519 0.027 0.000 1.157 28 W CA -0.620 56.757 57.345 0.054 0.000 1.240 28 W CB 0.867 30.393 29.460 0.110 0.000 1.199 28 W HN 0.384 nan 8.180 nan 0.000 0.579 29 L N 3.277 124.677 121.223 0.295 0.000 2.386 29 L HA 0.323 4.663 4.340 0.000 0.000 0.271 29 L C 0.787 177.746 176.870 0.148 0.000 0.993 29 L CA -0.825 54.111 54.840 0.159 0.000 0.819 29 L CB 1.817 43.928 42.059 0.087 0.000 1.294 29 L HN 0.614 nan 8.230 nan 0.000 0.414 30 N N 1.371 120.129 118.700 0.097 0.000 2.414 30 N HA -0.032 4.709 4.740 0.000 0.000 0.177 30 N C 0.811 176.357 175.510 0.059 0.000 1.062 30 N CA 0.009 53.102 53.050 0.072 0.000 0.890 30 N CB 0.296 38.811 38.487 0.045 0.000 1.070 30 N HN 0.491 nan 8.380 nan 0.000 0.454 31 R N 0.785 121.314 120.500 0.048 0.000 4.464 31 R HA 0.255 4.595 4.340 0.000 0.000 0.229 31 R C -0.190 176.129 176.300 0.031 0.000 1.916 31 R CA 0.036 56.156 56.100 0.033 0.000 1.601 31 R CB 0.034 30.349 30.300 0.024 0.000 1.315 31 R HN 0.128 nan 8.270 nan 0.000 0.725 32 R N -0.373 120.153 120.500 0.044 0.000 2.854 32 R HA 0.464 4.804 4.340 0.000 0.000 0.271 32 R C -0.767 175.558 176.300 0.043 0.000 0.994 32 R CA -0.984 55.140 56.100 0.041 0.000 0.945 32 R CB 1.879 32.211 30.300 0.052 0.000 1.194 32 R HN 0.205 nan 8.270 nan 0.000 0.476 33 A N 2.188 125.027 122.820 0.033 0.000 2.524 33 A HA 0.076 4.397 4.320 0.000 0.000 0.250 33 A C 0.293 177.899 177.584 0.037 0.000 1.078 33 A CA 0.168 52.222 52.037 0.028 0.000 0.761 33 A CB -0.105 18.906 19.000 0.019 0.000 1.012 33 A HN 0.962 nan 8.150 nan 0.000 0.500 34 N N -1.242 117.475 118.700 0.029 0.000 2.782 34 N HA -0.189 4.552 4.740 0.000 0.000 0.251 34 N C 0.065 175.620 175.510 0.075 0.000 1.101 34 N CA 1.106 54.169 53.050 0.022 0.000 0.764 34 N CB -1.661 36.826 38.487 0.001 0.000 1.122 34 N HN 1.207 nan 8.380 nan 0.000 0.561 35 A N 0.191 123.074 122.820 0.104 0.000 2.320 35 A HA 0.840 5.160 4.320 0.000 0.000 0.334 35 A C -0.343 177.303 177.584 0.103 0.000 1.147 35 A CA -0.543 51.592 52.037 0.163 0.000 0.820 35 A CB 1.652 20.741 19.000 0.148 0.000 1.218 35 A HN 0.239 nan 8.150 nan 0.000 0.482 36 L N 1.562 122.851 121.223 0.110 0.000 2.464 36 L HA 0.709 5.050 4.340 0.000 0.000 0.266 36 L C -2.103 174.788 176.870 0.035 0.000 0.965 36 L CA -0.440 54.440 54.840 0.065 0.000 0.833 36 L CB 1.881 43.980 42.059 0.067 0.000 1.296 36 L HN 0.483 nan 8.230 nan 0.000 0.405 37 L N 4.834 126.068 121.223 0.019 0.000 2.372 37 L HA 0.929 5.270 4.340 0.000 0.000 0.274 37 L C -0.387 176.489 176.870 0.009 0.000 0.988 37 L CA -0.491 54.349 54.840 0.001 0.000 0.833 37 L CB 1.207 43.263 42.059 -0.005 0.000 1.236 37 L HN 0.854 nan 8.230 nan 0.000 0.410 38 A N 2.983 125.811 122.820 0.012 0.000 2.435 38 A HA 0.722 5.043 4.320 0.000 0.000 0.304 38 A C 0.066 177.662 177.584 0.021 0.000 1.064 38 A CA -0.532 51.515 52.037 0.016 0.000 0.727 38 A CB 1.047 20.057 19.000 0.018 0.000 1.284 38 A HN 0.746 nan 8.150 nan 0.000 0.415 39 N N 0.279 118.989 118.700 0.018 0.000 2.735 39 N HA -0.216 4.524 4.740 0.000 0.000 0.248 39 N C 0.889 176.416 175.510 0.028 0.000 1.083 39 N CA 2.473 55.536 53.050 0.021 0.000 0.703 39 N CB -1.295 37.205 38.487 0.021 0.000 1.005 39 N HN 2.224 nan 8.380 nan 0.000 0.550 40 G N -2.877 105.935 108.800 0.021 0.000 2.253 40 G HA2 -0.262 3.698 3.960 0.000 0.000 0.209 40 G HA3 -0.262 3.698 3.960 0.000 0.000 0.209 40 G C -0.035 174.872 174.900 0.012 0.000 0.997 40 G CA -0.034 45.078 45.100 0.020 0.000 0.640 40 G HN 0.443 nan 8.290 nan 0.000 0.496 41 V N 1.897 121.816 119.914 0.009 0.000 2.585 41 V HA 0.454 4.574 4.120 0.000 0.000 0.296 41 V C 0.529 176.605 176.094 -0.030 0.000 1.035 41 V CA 0.417 62.704 62.300 -0.023 0.000 1.084 41 V CB 1.220 33.019 31.823 -0.039 0.000 0.953 41 V HN 0.449 nan 8.190 nan 0.000 0.483 42 E N 2.994 123.170 120.200 -0.040 0.000 2.320 42 E HA 0.657 5.007 4.350 0.000 0.000 0.264 42 E C -1.279 175.298 176.600 -0.037 0.000 0.923 42 E CA -1.087 55.297 56.400 -0.027 0.000 0.796 42 E CB 2.662 32.353 29.700 -0.014 0.000 1.262 42 E HN 0.446 nan 8.360 nan 0.000 0.428 43 L N 1.772 122.987 121.223 -0.014 0.000 2.319 43 L HA 0.496 4.836 4.340 0.000 0.000 0.281 43 L C -1.143 175.743 176.870 0.028 0.000 1.005 43 L CA -0.128 54.715 54.840 0.005 0.000 0.828 43 L CB 0.997 43.070 42.059 0.024 0.000 1.227 43 L HN 0.496 nan 8.230 nan 0.000 0.415 44 R N 3.903 124.424 120.500 0.035 0.000 2.522 44 R HA 0.354 4.694 4.340 0.000 0.000 0.283 44 R C -1.012 175.318 176.300 0.049 0.000 1.074 44 R CA -0.348 55.774 56.100 0.036 0.000 0.925 44 R CB 1.112 31.423 30.300 0.019 0.000 1.205 44 R HN 0.784 nan 8.270 nan 0.000 0.436 45 D N 3.096 123.527 120.400 0.051 0.000 2.772 45 D HA -0.238 4.402 4.640 0.000 0.000 0.233 45 D C -0.301 176.053 176.300 0.091 0.000 1.143 45 D CA 1.556 55.590 54.000 0.057 0.000 0.700 45 D CB -0.695 40.130 40.800 0.042 0.000 1.076 45 D HN 0.865 nan 8.370 nan 0.000 0.430 46 N N -0.708 118.069 118.700 0.128 0.000 2.878 46 N HA -0.232 4.508 4.740 0.000 0.000 0.247 46 N C -0.763 174.920 175.510 0.289 0.000 1.021 46 N CA 1.616 54.803 53.050 0.229 0.000 0.873 46 N CB -0.558 38.043 38.487 0.191 0.000 1.128 46 N HN 0.616 nan 8.380 nan 0.000 0.571 47 Q N -0.087 119.816 119.800 0.172 0.000 2.365 47 Q HA 0.588 4.928 4.340 0.000 0.000 0.269 47 Q C -0.393 175.639 176.000 0.053 0.000 1.061 47 Q CA -0.800 55.087 55.803 0.141 0.000 0.816 47 Q CB 1.781 30.572 28.738 0.088 0.000 1.325 47 Q HN 0.201 nan 8.270 nan 0.000 0.446 48 L N 1.856 123.074 121.223 -0.009 0.000 2.331 48 L HA 0.374 4.715 4.340 0.000 0.000 0.278 48 L C -0.634 176.170 176.870 -0.110 0.000 1.106 48 L CA -0.686 54.065 54.840 -0.147 0.000 0.824 48 L CB 0.724 42.553 42.059 -0.383 0.000 1.142 48 L HN 0.292 nan 8.230 nan 0.000 0.443 49 V N 4.184 124.039 119.914 -0.099 0.000 2.384 49 V HA 0.256 4.376 4.120 0.000 0.000 0.287 49 V C 0.092 176.123 176.094 -0.105 0.000 1.020 49 V CA -0.780 61.472 62.300 -0.081 0.000 0.850 49 V CB 1.814 33.611 31.823 -0.043 0.000 0.987 49 V HN 0.531 nan 8.190 nan 0.000 0.436 50 V N 5.916 125.747 119.914 -0.138 0.000 2.498 50 V HA 0.487 4.608 4.120 0.000 0.000 0.279 50 V C -1.294 174.766 176.094 -0.057 0.000 1.048 50 V CA -1.123 61.075 62.300 -0.169 0.000 0.967 50 V CB 1.552 33.138 31.823 -0.394 0.000 0.988 50 V HN 0.723 nan 8.190 nan 0.000 0.473 51 P HA 0.109 nan 4.420 nan 0.000 0.235 51 P C 0.181 177.512 177.300 0.052 0.000 1.177 51 P CA 0.744 63.862 63.100 0.029 0.000 0.785 51 P CB 0.337 32.062 31.700 0.043 0.000 0.885 52 S N -1.203 114.555 115.700 0.097 0.000 2.543 52 S HA 0.317 4.787 4.470 0.000 0.000 0.274 52 S C -0.652 174.050 174.600 0.170 0.000 1.149 52 S CA -1.020 57.245 58.200 0.107 0.000 0.866 52 S CB 1.495 64.751 63.200 0.094 0.000 1.111 52 S HN 0.128 nan 8.310 nan 0.000 0.457 53 E N 0.924 121.197 120.200 0.123 0.000 2.415 53 E HA 0.516 4.866 4.350 0.000 0.000 0.262 53 E C 0.478 177.188 176.600 0.183 0.000 1.038 53 E CA -0.354 56.133 56.400 0.145 0.000 0.921 53 E CB 0.194 29.946 29.700 0.086 0.000 0.950 53 E HN 1.255 nan 8.360 nan 0.000 0.438 54 G N 1.096 110.039 108.800 0.239 0.000 2.315 54 G HA2 0.299 4.259 3.960 0.000 0.000 0.294 54 G HA3 0.299 4.259 3.960 0.000 0.000 0.294 54 G C -1.966 173.037 174.900 0.171 0.000 1.300 54 G CA -0.945 44.232 45.100 0.128 0.000 0.843 54 G HN 0.492 nan 8.290 nan 0.000 0.527 55 L N 0.274 121.488 121.223 -0.015 0.000 2.275 55 L HA 0.821 5.162 4.340 0.000 0.000 0.288 55 L C -1.379 175.444 176.870 -0.079 0.000 1.046 55 L CA -0.799 54.065 54.840 0.039 0.000 0.805 55 L CB 0.733 42.787 42.059 -0.009 0.000 1.193 55 L HN 0.492 nan 8.230 nan 0.000 0.426 56 Y N 4.795 125.144 120.300 0.082 0.000 2.373 56 Y HA 0.401 4.951 4.550 0.000 0.000 0.336 56 Y C -0.296 175.681 175.900 0.128 0.000 0.979 56 Y CA -0.734 57.425 58.100 0.097 0.000 1.080 56 Y CB 1.819 40.340 38.460 0.102 0.000 1.190 56 Y HN 0.428 nan 8.280 nan 0.000 0.446 57 L N 5.476 126.841 121.223 0.236 0.000 2.418 57 L HA 0.428 4.768 4.340 0.000 0.000 0.274 57 L C -0.974 176.106 176.870 0.349 0.000 1.135 57 L CA 0.170 55.154 54.840 0.241 0.000 0.870 57 L CB 0.022 42.190 42.059 0.182 0.000 1.154 57 L HN 0.612 nan 8.230 nan 0.000 0.462 58 I N 5.681 126.482 120.570 0.384 0.000 2.509 58 I HA 0.426 4.596 4.170 0.000 0.000 0.293 58 I C -1.111 175.244 176.117 0.395 0.000 1.020 58 I CA -0.739 60.759 61.300 0.330 0.000 1.088 58 I CB 1.822 40.022 38.000 0.333 0.000 1.267 58 I HN 0.532 nan 8.210 nan 0.000 0.430 59 Y N 3.184 123.649 120.300 0.276 0.000 2.609 59 Y HA 0.822 5.372 4.550 0.000 0.000 0.336 59 Y C -0.861 175.238 175.900 0.332 0.000 1.129 59 Y CA -1.049 57.222 58.100 0.285 0.000 1.040 59 Y CB 1.508 40.137 38.460 0.282 0.000 1.310 59 Y HN 0.556 nan 8.280 nan 0.000 0.460 60 S N 1.486 117.427 115.700 0.401 0.000 2.596 60 S HA 0.597 5.067 4.470 0.000 0.000 0.270 60 S C -1.846 172.844 174.600 0.150 0.000 1.155 60 S CA -0.941 57.410 58.200 0.253 0.000 0.827 60 S CB 2.335 65.659 63.200 0.206 0.000 1.130 60 S HN 1.064 nan 8.310 nan 0.000 0.467 61 Q N 0.852 120.466 119.800 -0.310 0.000 2.305 61 Q HA 0.642 4.983 4.340 0.000 0.000 0.271 61 Q C -1.634 174.064 176.000 -0.503 0.000 1.046 61 Q CA -0.944 54.550 55.803 -0.515 0.000 0.798 61 Q CB 2.149 30.348 28.738 -0.898 0.000 1.286 61 Q HN 1.086 nan 8.270 nan 0.000 0.435 62 V N 1.667 121.285 119.914 -0.493 0.000 2.604 62 V HA 0.671 4.791 4.120 0.000 0.000 0.305 62 V C -1.287 174.502 176.094 -0.509 0.000 1.043 62 V CA -1.002 60.953 62.300 -0.575 0.000 0.888 62 V CB 1.596 32.883 31.823 -0.893 0.000 0.995 62 V HN 0.736 nan 8.190 nan 0.000 0.429 63 L N 5.399 126.365 121.223 -0.428 0.000 2.265 63 L HA 0.703 5.044 4.340 0.000 0.000 0.289 63 L C -0.859 175.818 176.870 -0.322 0.000 1.033 63 L CA -0.063 54.631 54.840 -0.243 0.000 0.814 63 L CB 0.574 42.593 42.059 -0.065 0.000 1.203 63 L HN 0.661 nan 8.230 nan 0.000 0.423 64 F N 4.651 124.595 119.950 -0.010 0.000 2.397 64 F HA 0.599 5.126 4.527 0.000 0.000 0.331 64 F C 0.335 176.037 175.800 -0.163 0.000 1.090 64 F CA -0.369 57.620 58.000 -0.019 0.000 1.065 64 F CB 1.309 40.390 39.000 0.135 0.000 1.184 64 F HN 0.343 nan 8.300 nan 0.000 0.499 65 K N 1.331 121.569 120.400 -0.269 0.000 2.535 65 K HA 0.689 5.009 4.320 0.000 0.000 0.251 65 K C -1.062 174.811 176.600 -1.211 0.000 0.942 65 K CA -0.552 55.175 56.287 -0.934 0.000 0.798 65 K CB 2.073 34.038 32.500 -0.892 0.000 1.267 65 K HN 0.859 nan 8.250 nan 0.000 0.434 66 G N 1.860 109.295 108.800 -2.275 0.000 2.605 66 G HA2 0.324 4.284 3.960 0.000 0.000 0.296 66 G HA3 0.324 4.284 3.960 0.000 0.000 0.296 66 G C -1.338 172.943 174.900 -1.031 0.000 1.304 66 G CA -0.422 43.795 45.100 -1.473 0.000 0.941 66 G HN 0.407 nan 8.290 nan 0.000 0.475 67 Q N 0.649 120.235 119.800 -0.357 0.000 2.430 67 Q HA 0.505 4.845 4.340 0.000 0.000 0.245 67 Q C 0.665 176.678 176.000 0.022 0.000 1.021 67 Q CA 0.425 56.128 55.803 -0.167 0.000 0.867 67 Q CB 0.953 29.634 28.738 -0.095 0.000 1.210 67 Q HN 1.465 nan 8.270 nan 0.000 0.487 68 G N 1.291 110.153 108.800 0.104 0.000 2.855 68 G HA2 -0.231 3.729 3.960 0.000 0.000 0.352 68 G HA3 -0.231 3.729 3.960 0.000 0.000 0.352 68 G C -0.568 174.515 174.900 0.305 0.000 1.415 68 G CA -0.681 44.535 45.100 0.195 0.000 0.871 68 G HN 0.640 nan 8.290 nan 0.000 0.543 69 c N 2.370 121.063 118.600 0.154 0.000 2.492 69 c HA 0.527 5.097 4.570 0.000 0.000 0.284 69 c C -0.028 174.085 174.090 0.037 0.000 1.082 69 c CA -0.123 56.243 56.329 0.062 0.000 1.555 69 c CB 0.744 43.222 42.510 -0.054 0.000 1.798 69 c HN 0.745 nan 8.230 nan 0.000 0.413 70 P HA -0.027 nan 4.420 nan 0.000 0.219 70 P C 0.487 177.798 177.300 0.020 0.000 1.150 70 P CA 1.184 64.315 63.100 0.051 0.000 0.814 70 P CB 0.510 32.258 31.700 0.079 0.000 0.787 71 S N -1.254 114.447 115.700 0.000 0.000 2.569 71 S HA 0.375 4.846 4.470 0.000 0.000 0.280 71 S C 0.758 175.266 174.600 -0.155 0.000 1.111 71 S CA -0.112 58.060 58.200 -0.045 0.000 0.887 71 S CB 1.246 64.470 63.200 0.039 0.000 1.095 71 S HN 0.091 nan 8.310 nan 0.000 0.476 72 T N 0.181 114.547 114.554 -0.315 0.000 3.148 72 T HA 0.151 4.501 4.350 0.000 0.000 0.253 72 T C 0.722 175.169 174.700 -0.422 0.000 1.134 72 T CA 0.515 62.380 62.100 -0.393 0.000 1.051 72 T CB -0.477 68.124 68.868 -0.445 0.000 0.959 72 T HN 0.718 nan 8.240 nan 0.000 0.525 73 H N 0.585 119.611 119.070 -0.074 0.000 2.529 73 H HA 0.363 4.919 4.556 0.000 0.000 0.277 73 H C 0.442 175.725 175.328 -0.074 0.000 1.004 73 H CA -0.448 55.560 56.048 -0.066 0.000 1.167 73 H CB -0.081 29.658 29.762 -0.039 0.000 1.445 73 H HN 0.276 nan 8.280 nan 0.000 0.554 74 V N 2.597 122.486 119.914 -0.041 0.000 2.557 74 V HA -0.094 4.027 4.120 0.000 0.000 0.301 74 V C 0.300 176.310 176.094 -0.141 0.000 1.026 74 V CA 0.263 62.517 62.300 -0.077 0.000 1.137 74 V CB 0.429 32.135 31.823 -0.196 0.000 0.917 74 V HN 0.109 nan 8.190 nan 0.000 0.484 75 L N 7.145 128.311 121.223 -0.094 0.000 2.376 75 L HA 0.609 4.949 4.340 0.000 0.000 0.275 75 L C -0.733 176.041 176.870 -0.160 0.000 0.987 75 L CA 0.029 54.795 54.840 -0.123 0.000 0.828 75 L CB 1.544 43.567 42.059 -0.060 0.000 1.249 75 L HN 0.522 nan 8.230 nan 0.000 0.409 76 L N 4.329 125.390 121.223 -0.270 0.000 2.307 76 L HA 0.740 5.081 4.340 0.000 0.000 0.284 76 L C -0.018 176.715 176.870 -0.227 0.000 1.023 76 L CA -0.517 54.062 54.840 -0.436 0.000 0.810 76 L CB 1.883 43.398 42.059 -0.906 0.000 1.231 76 L HN 0.687 nan 8.230 nan 0.000 0.423 77 T N -1.674 112.829 114.554 -0.085 0.000 2.887 77 T HA 0.483 4.834 4.350 0.000 0.000 0.288 77 T C -0.951 173.899 174.700 0.249 0.000 1.021 77 T CA -0.715 61.422 62.100 0.063 0.000 1.000 77 T CB 1.943 70.840 68.868 0.048 0.000 1.034 77 T HN 0.695 nan 8.240 nan 0.000 0.467 78 H N 1.058 120.198 119.070 0.116 0.000 2.856 78 H HA 0.579 5.135 4.556 0.000 0.000 0.355 78 H C -1.213 174.146 175.328 0.052 0.000 1.079 78 H CA -0.767 55.356 56.048 0.126 0.000 1.240 78 H CB 2.081 31.947 29.762 0.175 0.000 1.701 78 H HN 1.065 nan 8.280 nan 0.000 0.527 79 T N 3.103 117.525 114.554 -0.219 0.000 2.900 79 T HA 0.530 4.881 4.350 0.000 0.000 0.303 79 T C -0.688 173.795 174.700 -0.361 0.000 1.142 79 T CA -0.850 61.093 62.100 -0.261 0.000 1.007 79 T CB 1.771 70.580 68.868 -0.099 0.000 1.156 79 T HN 0.405 nan 8.240 nan 0.000 0.490 80 I N 2.640 123.019 120.570 -0.318 0.000 2.436 80 I HA 0.588 4.758 4.170 0.000 0.000 0.289 80 I C 0.070 176.056 176.117 -0.218 0.000 1.010 80 I CA -0.739 60.379 61.300 -0.303 0.000 1.098 80 I CB 2.137 39.966 38.000 -0.285 0.000 1.266 80 I HN 0.989 nan 8.210 nan 0.000 0.434 81 S N 5.877 121.473 115.700 -0.174 0.000 2.632 81 S HA 0.713 5.183 4.470 0.000 0.000 0.289 81 S C -0.787 173.742 174.600 -0.119 0.000 1.115 81 S CA -0.999 57.114 58.200 -0.145 0.000 0.889 81 S CB 2.615 65.756 63.200 -0.099 0.000 1.116 81 S HN 0.701 nan 8.310 nan 0.000 0.486 82 R N 0.499 120.926 120.500 -0.121 0.000 2.562 82 R HA 0.730 5.071 4.340 0.000 0.000 0.298 82 R C -1.638 174.624 176.300 -0.064 0.000 0.961 82 R CA -0.795 55.244 56.100 -0.100 0.000 0.881 82 R CB 0.944 31.163 30.300 -0.135 0.000 1.159 82 R HN 0.816 nan 8.270 nan 0.000 0.450 83 I N 3.517 124.059 120.570 -0.047 0.000 2.439 83 I HA 0.370 4.540 4.170 0.000 0.000 0.285 83 I C -0.345 175.754 176.117 -0.029 0.000 1.021 83 I CA -0.741 60.540 61.300 -0.031 0.000 1.091 83 I CB 1.986 39.974 38.000 -0.019 0.000 1.242 83 I HN 0.742 nan 8.210 nan 0.000 0.439 84 A N 5.421 128.227 122.820 -0.024 0.000 2.310 84 A HA 0.473 4.793 4.320 0.000 0.000 0.299 84 A C 1.047 178.624 177.584 -0.011 0.000 1.147 84 A CA -0.461 51.565 52.037 -0.018 0.000 0.818 84 A CB 1.121 20.114 19.000 -0.012 0.000 1.096 84 A HN 0.585 nan 8.150 nan 0.000 0.495 85 V N 2.044 121.952 119.914 -0.009 0.000 2.392 85 V HA -0.180 3.940 4.120 0.000 0.000 0.249 85 V C 2.583 178.675 176.094 -0.002 0.000 1.059 85 V CA 2.717 65.014 62.300 -0.005 0.000 1.051 85 V CB -0.506 31.315 31.823 -0.003 0.000 0.658 85 V HN 0.937 nan 8.190 nan 0.000 0.455 86 S N -1.976 113.724 115.700 -0.001 0.000 2.496 86 S HA 0.063 4.533 4.470 0.000 0.000 0.224 86 S C 0.564 175.165 174.600 0.001 0.000 0.996 86 S CA 0.861 59.062 58.200 0.002 0.000 0.927 86 S CB -0.067 63.136 63.200 0.005 0.000 0.774 86 S HN 0.791 nan 8.310 nan 0.000 0.524 87 Y N 0.757 121.057 120.300 -0.001 0.000 2.544 87 Y HA 0.530 5.080 4.550 0.000 0.000 0.347 87 Y C 0.475 176.372 175.900 -0.005 0.000 1.089 87 Y CA -0.912 57.187 58.100 -0.002 0.000 1.230 87 Y CB -0.394 38.066 38.460 -0.001 0.000 1.101 87 Y HN 0.155 nan 8.280 nan 0.000 0.641 88 Q N 1.213 121.011 119.800 -0.004 0.000 2.615 88 Q HA -0.029 4.311 4.340 0.000 0.000 0.220 88 Q C 0.471 176.467 176.000 -0.007 0.000 0.981 88 Q CA 0.913 56.712 55.803 -0.005 0.000 0.939 88 Q CB -0.293 28.443 28.738 -0.003 0.000 0.982 88 Q HN 0.813 nan 8.270 nan 0.000 0.550 89 T N 1.497 116.046 114.554 -0.008 0.000 2.919 89 T HA 0.076 4.427 4.350 0.000 0.000 0.302 89 T C 0.366 175.056 174.700 -0.016 0.000 1.031 89 T CA -0.140 61.954 62.100 -0.010 0.000 1.127 89 T CB 1.088 69.950 68.868 -0.009 0.000 0.952 89 T HN 0.056 nan 8.240 nan 0.000 0.540 90 K N 2.680 123.070 120.400 -0.017 0.000 2.284 90 K HA 0.415 4.735 4.320 0.000 0.000 0.287 90 K C -1.126 175.455 176.600 -0.032 0.000 1.081 90 K CA -0.438 55.834 56.287 -0.025 0.000 0.910 90 K CB 0.434 32.922 32.500 -0.020 0.000 1.088 90 K HN 0.342 nan 8.250 nan 0.000 0.478 91 V N 5.954 125.841 119.914 -0.045 0.000 2.409 91 V HA 0.151 4.272 4.120 0.000 0.000 0.291 91 V C -0.355 175.689 176.094 -0.083 0.000 1.020 91 V CA -0.994 61.275 62.300 -0.052 0.000 0.848 91 V CB 1.450 33.247 31.823 -0.044 0.000 0.990 91 V HN 0.896 nan 8.190 nan 0.000 0.430 92 N N 5.211 123.867 118.700 -0.073 0.000 2.483 92 N HA 0.148 4.888 4.740 0.000 0.000 0.264 92 N C 0.589 176.017 175.510 -0.137 0.000 1.197 92 N CA -0.035 52.956 53.050 -0.097 0.000 0.927 92 N CB 1.176 39.625 38.487 -0.064 0.000 1.065 92 N HN 0.683 nan 8.380 nan 0.000 0.461 93 L N 3.057 124.141 121.223 -0.233 0.000 2.269 93 L HA 0.251 4.591 4.340 0.000 0.000 0.200 93 L C 0.205 176.986 176.870 -0.149 0.000 1.069 93 L CA 0.593 55.195 54.840 -0.396 0.000 0.804 93 L CB 0.062 41.574 42.059 -0.912 0.000 0.987 93 L HN 0.458 nan 8.230 nan 0.000 0.468 94 L N -0.755 120.397 121.223 -0.118 0.000 2.409 94 L HA 0.503 4.843 4.340 0.000 0.000 0.262 94 L C -0.794 176.034 176.870 -0.070 0.000 0.992 94 L CA -0.336 54.494 54.840 -0.016 0.000 0.817 94 L CB 2.235 44.315 42.059 0.035 0.000 1.350 94 L HN 0.006 nan 8.230 nan 0.000 0.411 95 S N 1.050 116.734 115.700 -0.027 0.000 2.550 95 S HA 0.970 5.440 4.470 0.000 0.000 0.270 95 S C -1.161 173.447 174.600 0.014 0.000 1.145 95 S CA -0.544 57.636 58.200 -0.034 0.000 0.852 95 S CB 2.339 65.528 63.200 -0.019 0.000 1.119 95 S HN 0.948 nan 8.310 nan 0.000 0.465 96 A N 1.669 124.510 122.820 0.035 0.000 2.572 96 A HA 0.867 5.187 4.320 0.000 0.000 0.295 96 A C -1.341 176.281 177.584 0.063 0.000 1.072 96 A CA -0.814 51.262 52.037 0.066 0.000 0.691 96 A CB 1.182 20.247 19.000 0.109 0.000 1.291 96 A HN 0.909 nan 8.150 nan 0.000 0.404 97 I N 0.759 121.351 120.570 0.036 0.000 2.545 97 I HA 0.499 4.669 4.170 0.000 0.000 0.292 97 I C -0.751 175.354 176.117 -0.020 0.000 1.040 97 I CA -0.776 60.524 61.300 0.001 0.000 1.068 97 I CB 2.531 40.526 38.000 -0.009 0.000 1.251 97 I HN 0.596 nan 8.210 nan 0.000 0.424 98 K N 2.830 123.185 120.400 -0.076 0.000 2.427 98 K HA 0.481 4.802 4.320 0.000 0.000 0.252 98 K C -1.110 175.378 176.600 -0.186 0.000 0.931 98 K CA -0.446 55.775 56.287 -0.110 0.000 0.793 98 K CB 2.236 34.675 32.500 -0.102 0.000 1.211 98 K HN 0.371 nan 8.250 nan 0.000 0.426 99 S N 4.100 119.689 115.700 -0.185 0.000 2.528 99 S HA 0.211 4.681 4.470 0.000 0.000 0.303 99 S C -1.762 172.639 174.600 -0.333 0.000 1.123 99 S CA -1.056 56.999 58.200 -0.241 0.000 1.138 99 S CB 0.807 63.907 63.200 -0.167 0.000 0.984 99 S HN 0.501 nan 8.310 nan 0.000 0.474 100 P HA 0.080 nan 4.420 nan 0.000 0.229 100 P C -0.257 176.615 177.300 -0.714 0.000 1.160 100 P CA 0.307 62.961 63.100 -0.742 0.000 0.777 100 P CB 0.011 30.798 31.700 -1.522 0.000 0.814 101 c N 0.944 119.190 118.600 -0.590 0.000 2.294 101 c HA 0.338 4.908 4.570 0.000 0.000 0.319 101 c C 1.550 175.472 174.090 -0.281 0.000 1.164 101 c CA -0.211 55.852 56.329 -0.442 0.000 1.497 101 c CB 0.187 42.442 42.510 -0.425 0.000 2.061 101 c HN 0.124 nan 8.230 nan 0.000 0.438 102 Q N 1.055 120.727 119.800 -0.213 0.000 2.331 102 Q HA 0.158 4.499 4.340 0.000 0.000 0.203 102 Q C 1.420 177.339 176.000 -0.136 0.000 0.944 102 Q CA 1.004 56.714 55.803 -0.155 0.000 0.892 102 Q CB 0.160 28.829 28.738 -0.114 0.000 0.983 102 Q HN 0.853 nan 8.270 nan 0.000 0.482 112 K N 1.875 122.305 120.400 0.050 0.000 2.123 112 K HA 0.936 5.256 4.320 0.000 0.000 0.248 112 K C -2.933 173.691 176.600 0.039 0.000 0.969 112 K CA -1.835 54.478 56.287 0.044 0.000 0.882 112 K CB 0.324 32.858 32.500 0.057 0.000 1.080 112 K HN 0.480 nan 8.250 nan 0.000 0.441 113 P HA 0.254 nan 4.420 nan 0.000 0.281 113 P C -0.531 176.731 177.300 -0.063 0.000 1.252 113 P CA -0.396 62.611 63.100 -0.156 0.000 0.778 113 P CB 0.223 31.811 31.700 -0.187 0.000 0.895 114 W N 3.373 124.601 121.300 -0.121 0.000 2.448 114 W HA 0.512 5.172 4.660 0.000 0.000 0.339 114 W C -1.782 174.633 176.519 -0.172 0.000 1.124 114 W CA -0.920 56.382 57.345 -0.070 0.000 1.262 114 W CB 0.029 29.433 29.460 -0.092 0.000 1.251 114 W HN 0.300 nan 8.180 nan 0.000 0.597 115 Y N 0.936 121.409 120.300 0.288 0.000 2.425 115 Y HA 0.268 4.818 4.550 0.000 0.000 0.344 115 Y C 0.004 176.093 175.900 0.315 0.000 0.969 115 Y CA -0.809 57.413 58.100 0.203 0.000 1.052 115 Y CB 2.200 40.712 38.460 0.086 0.000 1.215 115 Y HN 0.323 nan 8.280 nan 0.000 0.451 116 E N 4.437 124.925 120.200 0.481 0.000 2.621 116 E HA 0.248 4.598 4.350 0.000 0.000 0.263 116 E C -2.952 173.835 176.600 0.311 0.000 1.033 116 E CA -1.973 54.642 56.400 0.358 0.000 0.778 116 E CB 1.726 31.608 29.700 0.302 0.000 1.426 116 E HN 0.288 nan 8.360 nan 0.000 0.394 117 P HA 0.292 nan 4.420 nan 0.000 0.275 117 P C 0.003 177.277 177.300 -0.044 0.000 1.227 117 P CA -0.145 62.935 63.100 -0.033 0.000 0.781 117 P CB 1.094 32.709 31.700 -0.142 0.000 0.906 118 I N 3.521 124.018 120.570 -0.122 0.000 2.436 118 I HA 0.321 4.491 4.170 0.000 0.000 0.289 118 I C -0.456 175.613 176.117 -0.079 0.000 1.010 118 I CA -0.866 60.462 61.300 0.048 0.000 1.098 118 I CB 1.246 39.411 38.000 0.276 0.000 1.266 118 I HN 0.278 nan 8.210 nan 0.000 0.434 119 Y N 6.280 126.689 120.300 0.182 0.000 2.377 119 Y HA 0.657 5.207 4.550 0.000 0.000 0.339 119 Y C -0.303 175.702 175.900 0.175 0.000 1.011 119 Y CA -0.705 57.498 58.100 0.172 0.000 1.093 119 Y CB 1.741 40.288 38.460 0.146 0.000 1.201 119 Y HN 0.283 nan 8.280 nan 0.000 0.455 120 L N 2.517 123.940 121.223 0.333 0.000 2.381 120 L HA 0.942 5.283 4.340 0.000 0.000 0.268 120 L C -0.124 176.918 176.870 0.286 0.000 0.997 120 L CA -0.833 54.143 54.840 0.227 0.000 0.818 120 L CB 2.509 44.607 42.059 0.065 0.000 1.310 120 L HN 0.838 nan 8.230 nan 0.000 0.416 121 G N 0.687 109.643 108.800 0.259 0.000 2.755 121 G HA2 0.707 4.667 3.960 0.000 0.000 0.297 121 G HA3 0.707 4.667 3.960 0.000 0.000 0.297 121 G C -1.256 173.788 174.900 0.240 0.000 1.441 121 G CA -0.101 45.172 45.100 0.288 0.000 0.964 121 G HN 0.896 nan 8.290 nan 0.000 0.540 122 G N -1.471 107.482 108.800 0.255 0.000 2.495 122 G HA2 0.647 4.607 3.960 0.000 0.000 0.294 122 G HA3 0.647 4.607 3.960 0.000 0.000 0.294 122 G C -2.007 172.802 174.900 -0.152 0.000 1.397 122 G CA -0.349 44.764 45.100 0.021 0.000 0.790 122 G HN 1.290 nan 8.290 nan 0.000 0.486 123 V N 0.559 120.088 119.914 -0.640 0.000 2.482 123 V HA 0.680 4.800 4.120 0.000 0.000 0.295 123 V C -1.227 174.475 176.094 -0.654 0.000 1.026 123 V CA -0.470 61.603 62.300 -0.379 0.000 0.856 123 V CB 0.850 32.564 31.823 -0.181 0.000 1.001 123 V HN 0.559 nan 8.190 nan 0.000 0.424 124 F N 2.003 122.021 119.950 0.114 0.000 2.563 124 F HA 0.517 5.044 4.527 0.000 0.000 0.316 124 F C 0.222 176.101 175.800 0.131 0.000 1.076 124 F CA -0.716 57.345 58.000 0.102 0.000 0.921 124 F CB 2.062 41.112 39.000 0.083 0.000 1.209 124 F HN 0.412 nan 8.300 nan 0.000 0.462 125 Q N 3.799 123.767 119.800 0.280 0.000 2.307 125 Q HA 0.502 4.843 4.340 0.000 0.000 0.259 125 Q C -1.600 174.523 176.000 0.205 0.000 0.998 125 Q CA -0.059 55.869 55.803 0.208 0.000 0.923 125 Q CB 0.516 29.336 28.738 0.136 0.000 1.196 125 Q HN 0.676 nan 8.270 nan 0.000 0.416 126 L N 2.887 124.243 121.223 0.222 0.000 2.333 126 L HA 0.569 4.909 4.340 0.000 0.000 0.269 126 L C -0.106 176.822 176.870 0.096 0.000 1.010 126 L CA -1.088 53.815 54.840 0.105 0.000 0.818 126 L CB 1.985 44.012 42.059 -0.054 0.000 1.306 126 L HN 0.617 nan 8.230 nan 0.000 0.430 127 E N 0.990 121.210 120.200 0.032 0.000 2.222 127 E HA 0.235 4.585 4.350 0.000 0.000 0.267 127 E C -0.887 175.720 176.600 0.012 0.000 0.963 127 E CA -0.966 55.456 56.400 0.036 0.000 0.837 127 E CB 2.116 31.830 29.700 0.023 0.000 1.183 127 E HN 0.331 nan 8.360 nan 0.000 0.403 128 K N 0.115 120.532 120.400 0.028 0.000 2.491 128 K HA 0.003 4.324 4.320 0.000 0.000 0.279 128 K C 0.784 177.381 176.600 -0.005 0.000 1.026 128 K CA 1.329 57.627 56.287 0.017 0.000 1.070 128 K CB -0.220 32.295 32.500 0.025 0.000 0.887 128 K HN 0.746 nan 8.250 nan 0.000 0.481 129 G N 3.100 111.888 108.800 -0.021 0.000 2.176 129 G HA2 -0.224 3.736 3.960 0.000 0.000 0.253 129 G HA3 -0.224 3.736 3.960 0.000 0.000 0.253 129 G C -0.302 174.575 174.900 -0.038 0.000 0.979 129 G CA 0.178 45.263 45.100 -0.024 0.000 0.641 129 G HN 0.755 nan 8.290 nan 0.000 0.530 130 D N 0.481 120.848 120.400 -0.055 0.000 2.449 130 D HA 0.405 5.045 4.640 0.000 0.000 0.236 130 D C 1.022 177.277 176.300 -0.074 0.000 1.149 130 D CA 0.478 54.438 54.000 -0.066 0.000 0.878 130 D CB 0.369 41.114 40.800 -0.092 0.000 1.198 130 D HN 0.439 nan 8.370 nan 0.000 0.446 131 R N 1.197 121.665 120.500 -0.054 0.000 2.437 131 R HA 0.516 4.856 4.340 0.000 0.000 0.310 131 R C -0.690 175.594 176.300 -0.026 0.000 0.955 131 R CA -0.657 55.422 56.100 -0.036 0.000 0.851 131 R CB 1.183 31.475 30.300 -0.012 0.000 1.161 131 R HN 0.248 nan 8.270 nan 0.000 0.446 132 L N 1.720 122.943 121.223 0.000 0.000 2.296 132 L HA 0.466 4.807 4.340 0.000 0.000 0.286 132 L C -0.232 176.744 176.870 0.176 0.000 1.023 132 L CA -0.500 54.386 54.840 0.076 0.000 0.812 132 L CB 2.030 44.162 42.059 0.122 0.000 1.223 132 L HN 0.540 nan 8.230 nan 0.000 0.421 133 S N 1.908 117.641 115.700 0.055 0.000 2.475 133 S HA 0.785 5.255 4.470 0.000 0.000 0.298 133 S C -0.322 174.115 174.600 -0.271 0.000 1.119 133 S CA -0.580 57.621 58.200 0.002 0.000 1.085 133 S CB 1.836 65.040 63.200 0.007 0.000 1.028 133 S HN 0.658 nan 8.310 nan 0.000 0.489 134 A N 3.392 125.970 122.820 -0.404 0.000 2.311 134 A HA 0.698 5.018 4.320 0.000 0.000 0.306 134 A C -0.472 177.188 177.584 0.126 0.000 1.189 134 A CA -0.678 51.087 52.037 -0.454 0.000 0.791 134 A CB 0.693 18.928 19.000 -1.274 0.000 1.172 134 A HN 0.776 nan 8.150 nan 0.000 0.481 135 E N 1.298 121.578 120.200 0.132 0.000 2.359 135 E HA 0.725 5.075 4.350 0.000 0.000 0.266 135 E C -0.840 175.924 176.600 0.273 0.000 0.920 135 E CA -0.737 55.765 56.400 0.169 0.000 0.788 135 E CB 2.696 32.447 29.700 0.084 0.000 1.279 135 E HN 0.745 nan 8.360 nan 0.000 0.438 136 I N -1.426 119.253 120.570 0.182 0.000 3.145 136 I HA 0.441 4.611 4.170 0.000 0.000 0.313 136 I C 0.368 176.582 176.117 0.163 0.000 1.122 136 I CA -0.974 60.468 61.300 0.237 0.000 0.987 136 I CB 1.748 39.895 38.000 0.246 0.000 1.236 136 I HN 0.404 nan 8.210 nan 0.000 0.453 137 N N 1.237 120.037 118.700 0.168 0.000 2.388 137 N HA 0.051 4.791 4.740 0.000 0.000 0.176 137 N C 0.236 175.805 175.510 0.097 0.000 1.062 137 N CA 0.252 53.359 53.050 0.096 0.000 0.895 137 N CB 0.193 38.714 38.487 0.056 0.000 1.018 137 N HN 0.534 nan 8.380 nan 0.000 0.456 138 R N 1.164 121.770 120.500 0.177 0.000 2.651 138 R HA 0.313 4.653 4.340 0.000 0.000 0.282 138 R C -1.984 174.438 176.300 0.203 0.000 1.565 138 R CA -1.548 54.656 56.100 0.172 0.000 1.661 138 R CB 1.091 31.535 30.300 0.241 0.000 1.189 138 R HN 0.168 nan 8.270 nan 0.000 0.621 139 P HA -0.144 nan 4.420 nan 0.000 0.225 139 P C 0.531 177.775 177.300 -0.093 0.000 1.148 139 P CA 1.033 64.123 63.100 -0.016 0.000 0.779 139 P CB 0.306 31.985 31.700 -0.036 0.000 0.780 140 D N -1.208 119.117 120.400 -0.126 0.000 2.312 140 D HA -0.187 4.453 4.640 0.000 0.000 0.211 140 D C 1.405 177.532 176.300 -0.287 0.000 0.964 140 D CA 0.823 54.677 54.000 -0.243 0.000 0.877 140 D CB -1.031 39.579 40.800 -0.317 0.000 0.924 140 D HN 0.301 nan 8.370 nan 0.000 0.515 141 Y N -0.080 120.229 120.300 0.015 0.000 2.457 141 Y HA 0.185 4.735 4.550 0.000 0.000 0.263 141 Y C 0.897 176.782 175.900 -0.024 0.000 1.164 141 Y CA -1.064 57.058 58.100 0.037 0.000 1.274 141 Y CB 0.458 39.069 38.460 0.251 0.000 1.097 141 Y HN -0.086 nan 8.280 nan 0.000 0.523 142 L N 1.658 122.841 121.223 -0.066 0.000 2.455 142 L HA 0.044 4.384 4.340 0.000 0.000 0.272 142 L C -0.363 176.181 176.870 -0.542 0.000 1.174 142 L CA 0.354 54.956 54.840 -0.397 0.000 0.869 142 L CB 0.361 42.124 42.059 -0.494 0.000 1.130 142 L HN -0.012 nan 8.230 nan 0.000 0.474 143 D N 4.468 124.600 120.400 -0.447 0.000 2.460 143 D HA 0.228 4.868 4.640 0.000 0.000 0.232 143 D C -0.660 175.512 176.300 -0.214 0.000 1.079 143 D CA -0.346 53.453 54.000 -0.335 0.000 0.864 143 D CB 0.224 40.944 40.800 -0.134 0.000 1.048 143 D HN 0.288 nan 8.370 nan 0.000 0.523 144 F N 1.839 121.752 119.950 -0.061 0.000 2.881 144 F HA 0.576 5.103 4.527 0.000 0.000 0.343 144 F C 1.178 176.971 175.800 -0.012 0.000 1.233 144 F CA -1.346 56.631 58.000 -0.038 0.000 1.262 144 F CB -0.727 38.233 39.000 -0.066 0.000 0.980 144 F HN 0.233 nan 8.300 nan 0.000 0.506 145 A N -0.532 122.426 122.820 0.231 0.000 1.930 145 A HA 0.014 4.335 4.320 0.000 0.000 0.217 145 A C 1.165 178.830 177.584 0.134 0.000 1.175 145 A CA 1.184 53.324 52.037 0.171 0.000 0.627 145 A CB -0.187 18.870 19.000 0.096 0.000 0.815 145 A HN 0.383 nan 8.150 nan 0.000 0.443 146 E N 0.056 120.332 120.200 0.127 0.000 2.221 146 E HA 0.467 4.817 4.350 0.000 0.000 0.268 146 E C -0.734 175.938 176.600 0.120 0.000 0.933 146 E CA -0.483 55.978 56.400 0.102 0.000 0.809 146 E CB 1.546 31.296 29.700 0.083 0.000 1.190 146 E HN 0.165 nan 8.360 nan 0.000 0.406 147 S N -0.247 115.513 115.700 0.100 0.000 2.579 147 S HA 0.380 4.850 4.470 0.000 0.000 0.275 147 S C 1.084 175.770 174.600 0.143 0.000 1.345 147 S CA 0.637 58.905 58.200 0.114 0.000 1.031 147 S CB 0.682 63.932 63.200 0.084 0.000 0.892 147 S HN 0.810 nan 8.310 nan 0.000 0.529 148 G N 1.290 110.207 108.800 0.196 0.000 2.175 148 G HA2 -0.251 3.709 3.960 0.000 0.000 0.244 148 G HA3 -0.251 3.709 3.960 0.000 0.000 0.244 148 G C 0.498 175.623 174.900 0.376 0.000 0.982 148 G CA 0.470 45.721 45.100 0.253 0.000 0.641 148 G HN 0.664 nan 8.290 nan 0.000 0.527 149 Q N -0.893 119.081 119.800 0.290 0.000 2.376 149 Q HA 0.390 4.730 4.340 0.000 0.000 0.206 149 Q C 0.419 176.487 176.000 0.113 0.000 0.921 149 Q CA 1.016 56.943 55.803 0.207 0.000 0.911 149 Q CB 1.207 30.017 28.738 0.121 0.000 1.032 149 Q HN 0.459 nan 8.270 nan 0.000 0.510 150 V N 1.582 121.611 119.914 0.192 0.000 2.482 150 V HA 0.407 4.527 4.120 0.000 0.000 0.295 150 V C -1.174 175.149 176.094 0.381 0.000 1.026 150 V CA -0.978 61.376 62.300 0.090 0.000 0.856 150 V CB 0.560 32.390 31.823 0.012 0.000 1.001 150 V HN 0.208 nan 8.190 nan 0.000 0.424 151 Y N 3.423 123.931 120.300 0.348 0.000 2.638 151 Y HA 0.890 5.440 4.550 0.000 0.000 0.335 151 Y C -1.749 174.170 175.900 0.033 0.000 1.155 151 Y CA -2.058 56.190 58.100 0.245 0.000 1.046 151 Y CB 1.776 40.271 38.460 0.059 0.000 1.303 151 Y HN 0.455 nan 8.280 nan 0.000 0.460 152 F N 0.977 120.663 119.950 -0.440 0.000 2.605 152 F HA 0.847 5.375 4.527 0.000 0.000 0.320 152 F C -0.859 174.466 175.800 -0.791 0.000 1.159 152 F CA -0.966 56.573 58.000 -0.769 0.000 0.999 152 F CB 1.847 39.946 39.000 -1.502 0.000 1.258 152 F HN 1.029 nan 8.300 nan 0.000 0.464 153 G N 5.315 113.472 108.800 -1.072 0.000 2.692 153 G HA2 0.694 4.654 3.960 0.000 0.000 0.291 153 G HA3 0.694 4.654 3.960 0.000 0.000 0.291 153 G C -1.978 172.426 174.900 -0.826 0.000 1.423 153 G CA -0.682 43.776 45.100 -1.071 0.000 0.843 153 G HN 1.052 nan 8.290 nan 0.000 0.486 154 I N -2.148 118.237 120.570 -0.308 0.000 2.894 154 I HA 0.835 5.005 4.170 0.000 0.000 0.302 154 I C -1.597 174.638 176.117 0.196 0.000 1.188 154 I CA -1.509 59.795 61.300 0.006 0.000 1.014 154 I CB 2.570 40.537 38.000 -0.056 0.000 1.242 154 I HN 0.376 nan 8.210 nan 0.000 0.430 155 I N 4.308 125.044 120.570 0.276 0.000 2.500 155 I HA 0.529 4.699 4.170 0.000 0.000 0.286 155 I C 0.308 176.458 176.117 0.055 0.000 1.063 155 I CA -0.639 60.766 61.300 0.175 0.000 1.062 155 I CB 2.009 40.096 38.000 0.147 0.000 1.223 155 I HN 0.827 nan 8.210 nan 0.000 0.435 156 A N 7.471 130.206 122.820 -0.143 0.000 2.520 156 A HA 0.581 4.902 4.320 0.000 0.000 0.245 156 A C -0.169 177.235 177.584 -0.299 0.000 1.072 156 A CA 0.272 51.941 52.037 -0.613 0.000 0.761 156 A CB 0.215 18.859 19.000 -0.594 0.000 1.004 156 A HN 0.706 nan 8.150 nan 0.000 0.499 157 L N 0.000 121.046 121.223 -0.295 0.000 2.949 157 L HA 0.000 4.340 4.340 0.000 0.000 0.249 157 L CA 0.000 54.752 54.840 -0.148 0.000 0.813 157 L CB 0.000 42.003 42.059 -0.093 0.000 0.961 157 L HN 0.000 nan 8.230 nan 0.000 0.502